2,2-difluoro-6-methylheptane;2,2-difluoro-5-methylhexane;tris(2,6-dimethylheptane);tetrakis(2,5-dimethylhexane);2-fluoro-6-methylheptane;2-fluoro-5-methylhexane;(2S)-6-methylheptan-2-ol;bis(2,2,6-trimethylheptane);2,2,5-trimethylhexane

C126H276F6O — CID 158085617

IUPAC2,2-difluoro-6-methylheptane;2,2-difluoro-5-methylhexane;tris(2,6-dimethylheptane);tetrakis(2,5-dimethylhexane);2-fluoro-6-methylheptane;2-fluoro-5-methylhexane;(2S)-6-methylheptan-2-ol;bis(2,2,6-trimethylheptane);2,2,5-trimethylhexane
SMILESCC(C)CCC(C)(C)C.CC(C)CCC(C)(F)F.CC(C)CCC(C)C.CC(C)CCC(C)C.CC(C)CCC(C)C.CC(C)CCC(C)C.CC(C)CCC(C)F.CC(C)CCCC(C)(C)C.CC(C)CCCC(C)(C)C.CC(C)CCCC(C)(F)F.CC(C)CCCC(C)C.CC(C)CCCC(C)C.CC(C)CCCC(C)C.CC(C)CCCC(C)F.CC(C)CCC[C@H](C)O
InChIInChI=1S/2C10H22.4C9H20.C8H16F2.C8H17F.C8H18O.4C8H18.C7H14F2.C7H15F/c2*1-9(2)7-6-8-10(3,4)5;1-8(2)6-7-9(3,4)5;3*1-8(2)6-5-7-9(3)4;1-7(2)5-4-6-8(3,9)10;2*1-7(2)5-4-6-8(3)9;4*1-7(2)5-6-8(3)4;1-6(2)4-5-7(3,8)9;1-6(2)4-5-7(3)8/h2*9H,6-8H2,1-5H3;8H,6-7H2,1-5H3;3*8-9H,5-7H2,1-4H3;7H,4-6H2,1-3H3;7-8H,4-6H2,1-3H3;7-9H,4-6H2,1-3H3;4*7-8H,5-6H2,1-4H3;6H,4-5H2,1-3H3;6-7H,4-5H2,1-3H3/t;;;;;;;;8-;;;;;;/m........0....../s1
InChIKeyFNMBLQCERMGXHE-YRAGFTSDSA-N
MW1921.58 g/mol
LogP48.60
Rot. Bonds50

About 2,2-difluoro-6-methylheptane;2,2-difluoro-5-methylhexane;tris(2,6-dimethylheptane);tetrakis(2,5-dimethylhexane);2-fluoro-6-methylheptane;2-fluoro-5-methylhexane;(2S)-6-methylheptan-2-ol;bis(2,2,6-trimethylheptane);2,2,5-trimethylhexane

2,2-difluoro-6-methylheptane;2,2-difluoro-5-methylhexane;tris(2,6-dimethylheptane);tetrakis(2,5-dimethylhexane);2-fluoro-6-methylheptane;2-fluoro-5-methylhexane;(2S)-6-methylheptan-2-ol;bis(2,2,6-trimethylheptane);2,2,5-trimethylhexane (PubChem CID 158085617) has the molecular formula C126H276F6O and a molecular weight of 1921.58 g/mol. Its IUPAC name is 2,2-difluoro-6-methylheptane;2,2-difluoro-5-methylhexane;tris(2,6-dimethylheptane);tetrakis(2,5-dimethylhexane);2-fluoro-6-methylheptane;2-fluoro-5-methylhexane;(2S)-6-methylheptan-2-ol;bis(2,2,6-trimethylheptane);2,2,5-trimethylhexane.

Molecular Properties

Compound Name2,2-difluoro-6-methylheptane;2,2-difluoro-5-methylhexane;tris(2,6-dimethylheptane);tetrakis(2,5-dimethylhexane);2-fluoro-6-methylheptane;2-fluoro-5-methylhexane;(2S)-6-methylheptan-2-ol;bis(2,2,6-trimethylheptane);2,2,5-trimethylhexane
PubChem CID158085617
Molecular FormulaC126H276F6O
Molecular Weight1921.58 g/mol
Exact Mass1920.15
IUPAC Name2,2-difluoro-6-methylheptane;2,2-difluoro-5-methylhexane;tris(2,6-dimethylheptane);tetrakis(2,5-dimethylhexane);2-fluoro-6-methylheptane;2-fluoro-5-methylhexane;(2S)-6-methylheptan-2-ol;bis(2,2,6-trimethylheptane);2,2,5-trimethylhexane
SMILESCC(C)CCC(C)(C)C.CC(C)CCC(C)(F)F.CC(C)CCC(C)C.CC(C)CCC(C)C.CC(C)CCC(C)C.CC(C)CCC(C)C.CC(C)CCC(C)F.CC(C)CCCC(C)(C)C.CC(C)CCCC(C)(C)C.CC(C)CCCC(C)(F)F.CC(C)CCCC(C)C.CC(C)CCCC(C)C.CC(C)CCCC(C)C.CC(C)CCCC(C)F.CC(C)CCC[C@H](C)O
InChIInChI=1S/2C10H22.4C9H20.C8H16F2.C8H17F.C8H18O.4C8H18.C7H14F2.C7H15F/c2*1-9(2)7-6-8-10(3,4)5;1-8(2)6-7-9(3,4)5;3*1-8(2)6-5-7-9(3)4;1-7(2)5-4-6-8(3,9)10;2*1-7(2)5-4-6-8(3)9;4*1-7(2)5-6-8(3)4;1-6(2)4-5-7(3,8)9;1-6(2)4-5-7(3)8/h2*9H,6-8H2,1-5H3;8H,6-7H2,1-5H3;3*8-9H,5-7H2,1-4H3;7H,4-6H2,1-3H3;7-8H,4-6H2,1-3H3;7-9H,4-6H2,1-3H3;4*7-8H,5-6H2,1-4H3;6H,4-5H2,1-3H3;6-7H,4-5H2,1-3H3/t;;;;;;;;8-;;;;;;/m........0....../s1
InChIKeyFNMBLQCERMGXHE-YRAGFTSDSA-N
XLogP48.60
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds50
Heavy Atoms133
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001921.58
LogP ≤ 548.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2,2-difluoro-6-methylheptane;2,2-difluoro-5-methylhexane;tris(2,6-dimethylheptane);tetrakis(2,5-dimethylhexane);2-fluoro-6-methylheptane;2-fluoro-5-methylhexane;(2S)-6-methylheptan-2-ol;bis(2,2,6-trimethylheptane);2,2,5-trimethylhexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-6-methylheptane;2,2-difluoro-5-methylhexane;tris(2,6-dimethylheptane);tetrakis(2,5-dimethylhexane);2-fluoro-6-methylheptane;2-fluoro-5-methylhexane;(2S)-6-methylheptan-2-ol;bis(2,2,6-trimethylheptane);2,2,5-trimethylhexane?
The IUPAC name of 2,2-difluoro-6-methylheptane;2,2-difluoro-5-methylhexane;tris(2,6-dimethylheptane);tetrakis(2,5-dimethylhexane);2-fluoro-6-methylheptane;2-fluoro-5-methylhexane;(2S)-6-methylheptan-2-ol;bis(2,2,6-trimethylheptane);2,2,5-trimethylhexane (CID 158085617) is 2,2-difluoro-6-methylheptane;2,2-difluoro-5-methylhexane;tris(2,6-dimethylheptane);tetrakis(2,5-dimethylhexane);2-fluoro-6-methylheptane;2-fluoro-5-methylhexane;(2S)-6-methylheptan-2-ol;bis(2,2,6-trimethylheptane);2,2,5-trimethylhexane.
What is the SMILES notation for 2,2-difluoro-6-methylheptane;2,2-difluoro-5-methylhexane;tris(2,6-dimethylheptane);tetrakis(2,5-dimethylhexane);2-fluoro-6-methylheptane;2-fluoro-5-methylhexane;(2S)-6-methylheptan-2-ol;bis(2,2,6-trimethylheptane);2,2,5-trimethylhexane?
The canonical SMILES for 2,2-difluoro-6-methylheptane;2,2-difluoro-5-methylhexane;tris(2,6-dimethylheptane);tetrakis(2,5-dimethylhexane);2-fluoro-6-methylheptane;2-fluoro-5-methylhexane;(2S)-6-methylheptan-2-ol;bis(2,2,6-trimethylheptane);2,2,5-trimethylhexane is CC(C)CCC(C)(C)C.CC(C)CCC(C)(F)F.CC(C)CCC(C)C.CC(C)CCC(C)C.CC(C)CCC(C)C.CC(C)CCC(C)C.CC(C)CCC(C)F.CC(C)CCCC(C)(C)C.CC(C)CCCC(C)(C)C.CC(C)CCCC(C)(F)F.CC(C)CCCC(C)C.CC(C)CCCC(C)C.CC(C)CCCC(C)C.CC(C)CCCC(C)F.CC(C)CCC[C@H](C)O.
What is the InChIKey of 2,2-difluoro-6-methylheptane;2,2-difluoro-5-methylhexane;tris(2,6-dimethylheptane);tetrakis(2,5-dimethylhexane);2-fluoro-6-methylheptane;2-fluoro-5-methylhexane;(2S)-6-methylheptan-2-ol;bis(2,2,6-trimethylheptane);2,2,5-trimethylhexane?
The InChIKey is FNMBLQCERMGXHE-YRAGFTSDSA-N. The full InChI is InChI=1S/2C10H22.4C9H20.C8H16F2.C8H17F.C8H18O.4C8H18.C7H14F2.C7H15F/c2*1-9(2)7-6-8-10(3,4)5;1-8(2)6-7-9(3,4)5;3*1-8(2)6-5-7-9(3)4;1-7(2)5-4-6-8(3,9)10;2*1-7(2)5-4-6-8(3)9;4*1-7(2)5-6-8(3)4;1-6(2)4-5-7(3,8)9;1-6(2)4-5-7(3)8/h2*9H,6-8H2,1-5H3;8H,6-7H2,1-5H3;3*8-9H,5-7H2,1-4H3;7H,4-6H2,1-3H3;7-8H,4-6H2,1-3H3;7-9H,4-6H2,1-3H3;4*7-8H,5-6H2,1-4H3;6H,4-5H2,1-3H3;6-7H,4-5H2,1-3H3/t;;;;;;;;8-;;;;;;/m........0....../s1.
What are the key properties of 2,2-difluoro-6-methylheptane;2,2-difluoro-5-methylhexane;tris(2,6-dimethylheptane);tetrakis(2,5-dimethylhexane);2-fluoro-6-methylheptane;2-fluoro-5-methylhexane;(2S)-6-methylheptan-2-ol;bis(2,2,6-trimethylheptane);2,2,5-trimethylhexane?
2,2-difluoro-6-methylheptane;2,2-difluoro-5-methylhexane;tris(2,6-dimethylheptane);tetrakis(2,5-dimethylhexane);2-fluoro-6-methylheptane;2-fluoro-5-methylhexane;(2S)-6-methylheptan-2-ol;bis(2,2,6-trimethylheptane);2,2,5-trimethylhexane has a molecular weight of 1921.58 g/mol, XLogP of 48.60, 50 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-6-methylheptane;2,2-difluoro-5-methylhexane;tris(2,6-dimethylheptane);tetrakis(2,5-dimethylhexane);2-fluoro-6-methylheptane;2-fluoro-5-methylhexane;(2S)-6-methylheptan-2-ol;bis(2,2,6-trimethylheptane);2,2,5-trimethylhexane is sourced from PubChem (CID 158085617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).